(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid

C26H21NO3 — CID 10318526

IUPAC(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C26H21NO3/c28-24(29)17-15-20-9-7-8-19(18-20)14-16-23-27-25(21-10-3-1-4-11-21)26(30-23)22-12-5-2-6-13-22/h1-13,15,17-18H,14,16H2,(H,28,29)/b17-15+
InChIKeyIZHZPDKBXGBNHV-BMRADRMJSA-N
MW395.46 g/mol
LogP5.89
Rot. Bonds7

About (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid (PubChem CID 10318526) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid
PubChem CID10318526
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C26H21NO3/c28-24(29)17-15-20-9-7-8-19(18-20)14-16-23-27-25(21-10-3-1-4-11-21)26(30-23)22-12-5-2-6-13-22/h1-13,15,17-18H,14,16H2,(H,28,29)/b17-15+
InChIKeyIZHZPDKBXGBNHV-BMRADRMJSA-N
XLogP5.89
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid (CID 10318526) is (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is IZHZPDKBXGBNHV-BMRADRMJSA-N. The full InChI is InChI=1S/C26H21NO3/c28-24(29)17-15-20-9-7-8-19(18-20)14-16-23-27-25(21-10-3-1-4-11-21)26(30-23)22-12-5-2-6-13-22/h1-13,15,17-18H,14,16H2,(H,28,29)/b17-15+.
What are the key properties of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10318526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).